GENERAL INFO

Title: 000012156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.926144682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5728 2.4799 1.5398 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6789 -60.0864 -69.1235 7.0764 7.4037 -0.5459

JOB |

Energies

Energy Value Units
SCF Done: -844.926130249 Eh
Zero-point correction 0.149426 Eh
Thermal correction to Energy 0.158781 Eh
Thermal correction to Enthalpy 0.159725 Eh
Thermal correction to Gibbs Free Energy 0.113170 Eh
Sum of electronic and zero-point Energies -844.776704 Eh
Sum of electronic and thermal Energies -844.767349 Eh
Sum of electronic and thermal Enthalpies -844.766405 Eh
Sum of electronic and thermal Free Energies -844.812960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7399 2.6077 1.2253 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1606 -59.4629 -68.2652 6.2802 6.1174 -0.8241

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